Single-layer cadmium chalcogenides: promising visible-light driven photocatalysts for water splitting

Literature Information

Publication Date 2016-05-17
DOI 10.1039/C6CP01001F
Impact Factor 3.676
Authors

Jiajun Wang, Jie Meng, Qunxiang Li, Jinlong Yang


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Abstract

Recently, various single-layer materials have been explored as desirable photocatalyts for water splitting. In this work, based on extensive density functional theory calculations, we examine the geometric, electronic, optical, and potential photocatalytic properties of single-layer cadmium chalcogenides (CdX sheets, X = S, Se, and Te), which are cleaved from the (001) plane of the bulk wurtzite structure. The predicted formation energies have relatively low values and a suitable substrate (i.e. graphene) that can effectively stabilize CdX sheets, which imply that the fabrication and application of CdX sheets are highly possible in experiments. The calculated band gaps, band edge positions and optical absorptions clearly reveal that CdSe and CdTe sheets are promising photocatalysts for water splitting driven by visible light. Moreover, the band gaps and band edge positions of three CdX sheets can be effectively tuned by applying biaxial strain, which then can enhance their photocatalytic performance. These theoretical findings imply that CdX sheets are promising candidates for photocatalytic water splitting.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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